Receptor
PDB id Resolution Class Description Source Keywords
5APK 2.1 Å NON-ENZYME: SIGNAL_HORMONE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS TRANSCRIPTION RORG LIGAND RORG AGONIST STRUCTURE-BASED DE
Ref.: BENZOXAZEPINES ACHIEVE POTENT SUPPRESSION OF IL-17 IN HUMAN T-HELPER 17 (TH17) CELLS THROUGH AN INDUCE BINDING MODE TO THE NUCLEAR RECEPTOR ROR GAMMA CHEMMEDCHEM V. 11 207 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
76E B:1501;
A:1487;
Valid;
Valid;
none;
none;
ic50 = 0.04 uM
528.904 C23 H17 Cl F4 N2 O4 S c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5APK 2.1 Å NON-ENZYME: SIGNAL_HORMONE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS TRANSCRIPTION RORG LIGAND RORG AGONIST STRUCTURE-BASED DE
Ref.: BENZOXAZEPINES ACHIEVE POTENT SUPPRESSION OF IL-17 IN HUMAN T-HELPER 17 (TH17) CELLS THROUGH AN INDUCE BINDING MODE TO THE NUCLEAR RECEPTOR ROR GAMMA CHEMMEDCHEM V. 11 207 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 76E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 76E 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5APK; Ligand: 76E; Similar sites found: 92
This union binding pocket(no: 1) in the query (biounit: 5apk.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BY9 SIN 0.01414 0.42429 None
2 4WG0 CHD 0.01852 0.41504 None
3 2VWA PTY 0.04337 0.40642 None
4 1WKM MET 0.02763 0.40969 1.88679
5 1YC4 43P 0.004685 0.43657 1.89394
6 5H06 MAL 0.03962 0.40068 2.26415
7 2QES ADE 0.03224 0.4024 2.29885
8 4O79 ASC 0.006011 0.42512 2.64151
9 4REI 3MV 0.03339 0.40635 2.64901
10 5FQK 6NT 0.03009 0.40945 3.01887
11 2JAP J01 0.03113 0.40336 3.23887
12 4UBS DIF 0.03741 0.40185 3.30789
13 1J78 VDY 0.0129 0.42318 4.15094
14 2XN5 FUN 0.01987 0.40949 4.15094
15 1J1R ADE 0.03213 0.40765 4.21456
16 5UC9 MYR 0.03266 0.40228 4.42478
17 2GBB CIT 0.01974 0.4179 4.48718
18 4MRP GSH 0.03813 0.40754 4.5283
19 2Z6C FMN 0.01277 0.40134 4.65116
20 4XCP PLM 0.01079 0.43108 4.70588
21 5DKK FMN 0.008957 0.40828 4.82759
22 3ZH4 FLC 0.0218 0.40726 4.90566
23 5V4R MGT 0.0448 0.40931 4.93827
24 4V3I ASP LEU THR ARG PRO 0.01274 0.43223 5.05837
25 4DW4 U5P 0.03322 0.40585 5.38922
26 5EW9 5VC 0.01003 0.42863 5.66038
27 2IDO TMP 0.02211 0.4174 5.91398
28 4URN NOV 0.04075 0.4011 6.22222
29 5UGW GSH 0.001661 0.45403 6.28571
30 3TL1 JRO 0.03021 0.40806 6.28931
31 3CYI ATP 0.02272 0.41724 6.36364
32 2HJ9 AI2 0.009118 0.43881 6.78733
33 4RQL SNE 0.02808 0.40569 6.79245
34 4JX1 CAH 0.02525 0.4014 6.79245
35 3IX9 MTX 0.0161 0.41025 6.84211
36 3SE5 ANP 0.0177 0.40124 7.16981
37 3DTU DXC 0.03641 0.40246 7.63359
38 1OW4 2AN 0.02721 0.40258 7.75194
39 1JU4 BEZ 0.01171 0.43336 8.30189
40 1YP0 PEF 0.007306 0.40287 8.78661
41 2CB8 MYA 0.03215 0.40992 9.1954
42 3WBG 2AN 0.003507 0.43422 9.43396
43 5OCA 9QZ 0.006211 0.46228 9.52381
44 2C3Q GTX 0.01927 0.4064 10.1215
45 3UU7 2OH 0.0004222 0.50598 10.757
46 5XNA SHV 0.01414 0.41593 10.8696
47 2QE4 JJ3 0.0006829 0.4543 11.2903
48 5KOD IAC 0.02003 0.40814 11.3208
49 3KP6 SAL 0.02939 0.41392 11.9205
50 1TV5 N8E 0.0132 0.43568 12.0755
51 5HZ9 5M8 0.007408 0.41199 13.3333
52 4ONT SIA GAL BGC 0.01425 0.42736 14.7287
53 4A7W GTP 0.02157 0.41975 15
54 3WFD AXO 0.02137 0.40769 15.0235
55 5HCV 60R 0.0001391 0.48453 20.6226
56 1YYE 196 0.000007226 0.44331 20.7547
57 2QZO KN1 0.00007948 0.50024 21.7054
58 2QA8 GEN 0.00004423 0.425 21.7054
59 2BJ4 OHT 0.0003316 0.46798 22.2222
60 3UUD EST 0.0000284 0.53828 22.3108
61 3UUA 0CZ 0.00619 0.43499 22.3108
62 1FBY REA 0.0002397 0.46151 22.5941
63 1U3R 338 0.000004527 0.56241 22.8216
64 3TDC 0EU 0.006161 0.45645 23.0189
65 4M8E 29V 0.000009877 0.52398 23.3766
66 4POJ 2VP 0.00002622 0.50129 23.3766
67 1ECM TSA 0.01227 0.42431 25.6881
68 1G2N EPH 0.004939 0.40706 28.0303
69 1YOK P6L 0.0004312 0.44716 30.0781
70 1YUC EPH 0.001849 0.40341 30.1961
71 1DB1 VDX 0.00005901 0.44781 31.2741
72 5UNJ RJW 0.0001445 0.49895 31.4286
73 1ZDU P3A 0.0004702 0.4422 31.4286
74 1PZL MYR 0.00001252 0.54221 32.0675
75 3FS1 MYR 0.00004209 0.43081 33.0435
76 3GZ9 D32 0.00006138 0.42269 33.9623
77 4DK7 0KS 0.0009353 0.45229 36.9811
78 3KDU NKS 0.0002888 0.4669 37.3585
79 3FEI CTM 0.002584 0.41873 37.3585
80 2JHP GUN 0.02443 0.41637 38.4615
81 3BEJ MUF 0.001218 0.43575 38.6555
82 5ICK FEZ 0.002728 0.43146 40.1747
83 3RUU 37G 0.003271 0.40305 40.1747
84 1FM9 9CR 0.00009598 0.4916 40.3774
85 3G9E RO7 0.0000398 0.48529 40.3774
86 3H0A 9RA 0.00004382 0.44216 40.3774
87 2PRG BRL 0.005307 0.42205 40.3774
88 3H0A D30 0.001011 0.41923 40.3774
89 3T03 3T0 0.00009039 0.41862 40.3774
90 4HEE 14R 0.004568 0.41796 40.3774
91 3B1M KRC 0.005512 0.41115 40.3774
92 2HFP NSI 0.004436 0.409 40.3774
Pocket No.: 2; Query (leader) PDB : 5APK; Ligand: 76E; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5apk.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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